Chemoinformaics analysis of 2,4-Pentadienenitrile


Molecular Weight 79.102 nRot 1
Heavy Atom Molecular Weight 74.062 nRig 3
Exact Molecular Weight 79.0422 nRing 0
Solubility: LogS -1.251 nHRing 0
Solubility: LogP 0.936 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 11 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 6 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 5 No. of Saturated Hetero Cycles 0
No. of Carbon atom 5 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 1 APOL 12.784
nHD 0 BPOL 5.58603
QED 0.343
Synth 3.812
Natural Product Likeliness 1.822
NR-PPAR-gamma 0.289
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.002
HIA 0.005
CACO-2 -4.295
MDCK 0.000026
BBB 0.749
PPB 0.376745
VDSS 0.506
FU 0.521624
CYP1A2-inh 0.806
CYP1A2-sub 0.146
CYP2c19-inh 0.277
CYP2c19-sub 0.557
CYP2c9-inh 0.117
CYP2c9-sub 0.942
CYP2d6-inh 0.37
CYP2d6-sub 0.872
CYP3a4-inh 0.066
CYP3a4-sub 0.217
CL 6.65
T12 0.801
hERG 0.006
Ames 0.739
ROA 0.936
SkinSen 0.882
Carcinogencity 0.871
EI 0.996
Respiratory 0.976
NR-Aromatase 0.175
Antiviral No
Prediction 0.909361